EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Dehydroaustinol
	Molecular Formula	C25H28O8
	IUPAC Name*	(1R,2S,5S,7S,8S,9R,12S,13S)-8-hydroxy-2,6',6',9,13-pentamethyl-6,16-dimethylidenespiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,5'-pyran]-2',11,15-trione
	SMILES	C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)O)C
	InChI	InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m0/s1
	InChIKey	IQBUQLYYAHHCGX-LRSNFHFMSA-N
	Synonyms	Dehydroaustinol; (1'R,2'S,3S,7'S,8'S,9'R,12'S,13'S)-8'-hydroxy-2,2,2',9',13'-pentamethyl-6',16'-bis(methylene)-6H-spiro[pyran-3,5'-[10,14,17]trioxapentacyclo[7.6.1.1(7,12).0(1,12).0(2,7)]heptadecane]-6,11',15'-trione; CHEBI:64421; Q27133275
	CAS	NA
	PubChem CID	56955928
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrans Subclass: No Rank at Level Subclass Direct Parent: Furopyrans	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	456.5	ALogp:	1.0
HBD:	1	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	108.0	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.43	MDCK Permeability:	0.00004000
Pgp-inhibitor:	0.022	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.072	20% Bioavailability (F20%):	0.977
30% Bioavailability (F30%):	0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.97	Plasma Protein Binding (PPB):	53.56%
Volume Distribution (VD):	1.052	Fu:	54.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.993
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.728
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.019
CYP3A4-inhibitor:	0.659	CYP3A4-substrate:	0.909

ADMET: Excretion

Clearance (CL):

4.03

Half-life (T1/2):

0.114

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.96
Drug-inuced Liver Injury (DILI):	0.933	AMES Toxicity:	0.988
Rat Oral Acute Toxicity:	0.989	Maximum Recommended Daily Dose:	0.914
Skin Sensitization:	0.924	Carcinogencity:	0.982
Eye Corrosion:	0.189	Eye Irritation:	0.049
Respiratory Toxicity:	0.963

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003309		0.804			D0KR9U		0.229
ENC005315		0.676			D0K7LU		0.223
ENC002987		0.606			D03ZZK		0.221
ENC005316		0.603			D02QJH		0.217
ENC003179		0.603			D02JNM		0.214
ENC003159		0.603			D0P0HT		0.203
ENC006041		0.566			D06IIB		0.203
ENC002577		0.551			D0D2VS		0.202
ENC005317		0.518			D0D2TN		0.201
ENC005189		0.518			D0G6AB		0.200

*Note: the compound similarity was calculated by RDKIT.